REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ohy_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.603 176.600 0.005 0.000 0.000 19 K CA 0.000 56.291 56.287 0.006 0.000 0.000 19 K CB 0.000 32.503 32.500 0.005 0.000 0.000 20 A N 1.730 124.555 122.820 0.007 0.000 2.333 20 A HA 0.341 4.661 4.320 0.000 0.000 0.298 20 A C -1.462 176.129 177.584 0.011 0.000 1.239 20 A CA -0.785 51.255 52.037 0.005 0.000 0.896 20 A CB 0.341 19.339 19.000 -0.004 0.000 1.421 20 A HN -0.056 nan 8.150 nan 0.000 0.433 21 K N 1.437 121.848 120.400 0.019 0.000 2.436 21 K HA 0.165 4.485 4.320 0.000 0.000 0.282 21 K C 1.204 177.825 176.600 0.035 0.000 1.044 21 K CA -0.076 56.232 56.287 0.035 0.000 1.028 21 K CB 1.017 33.541 32.500 0.041 0.000 0.919 21 K HN 0.489 nan 8.250 nan 0.000 0.474 22 V N 2.978 122.922 119.914 0.050 0.000 3.510 22 V HA -0.149 3.971 4.120 0.000 0.000 0.270 22 V C 1.997 178.128 176.094 0.062 0.000 1.201 22 V CA 1.148 63.463 62.300 0.024 0.000 1.166 22 V CB -0.771 31.072 31.823 0.033 0.000 0.825 22 V HN 0.659 nan 8.190 nan 0.000 0.484 23 K N 2.190 122.660 120.400 0.117 0.000 2.128 23 K HA 0.176 4.496 4.320 0.000 0.000 0.202 23 K C 1.585 178.271 176.600 0.143 0.000 1.050 23 K CA 1.410 57.807 56.287 0.184 0.000 0.966 23 K CB -0.181 32.425 32.500 0.176 0.000 0.759 23 K HN 0.315 nan 8.250 nan 0.000 0.454 24 A N 0.361 123.231 122.820 0.083 0.000 2.684 24 A HA 0.210 4.530 4.320 0.000 0.000 0.288 24 A C 0.631 178.230 177.584 0.025 0.000 1.337 24 A CA -0.143 51.931 52.037 0.060 0.000 0.946 24 A CB -0.293 18.736 19.000 0.048 0.000 1.093 24 A HN 0.337 nan 8.150 nan 0.000 0.543 25 T N -0.054 114.499 114.554 -0.001 0.000 3.022 25 T HA 0.343 4.693 4.350 0.000 0.000 0.250 25 T C 0.707 175.367 174.700 -0.068 0.000 1.060 25 T CA 0.437 62.511 62.100 -0.043 0.000 1.013 25 T CB -0.149 68.673 68.868 -0.076 0.000 0.982 25 T HN 0.384 nan 8.240 nan 0.000 0.508 26 L N -1.161 120.030 121.223 -0.053 0.000 2.426 26 L HA 0.852 5.192 4.340 0.000 0.000 0.260 26 L C 1.088 177.999 176.870 0.068 0.000 1.233 26 L CA -1.200 53.606 54.840 -0.058 0.000 1.267 26 L CB 0.490 42.409 42.059 -0.234 0.000 1.814 26 L HN 0.118 nan 8.230 nan 0.000 0.561 27 G N -1.349 107.546 108.800 0.158 0.000 3.310 27 G HA2 0.302 4.262 3.960 0.000 0.000 0.174 27 G HA3 0.302 4.262 3.960 0.000 0.000 0.174 27 G C -1.079 173.984 174.900 0.271 0.000 1.097 27 G CA -0.382 44.824 45.100 0.177 0.000 0.795 27 G HN 0.450 nan 8.290 nan 0.000 0.670 28 E N 1.213 121.513 120.200 0.166 0.000 1.893 28 E HA 0.362 4.712 4.350 0.000 0.000 0.269 28 E C -1.262 175.431 176.600 0.154 0.000 1.129 28 E CA -0.158 56.301 56.400 0.099 0.000 0.904 28 E CB 0.173 29.897 29.700 0.040 0.000 1.077 28 E HN 0.336 nan 8.360 nan 0.000 0.407 29 F N 0.028 119.998 119.950 0.033 0.000 2.529 29 F HA 0.409 4.937 4.527 0.000 0.000 0.320 29 F C -0.479 175.348 175.800 0.045 0.000 1.118 29 F CA -1.692 56.333 58.000 0.041 0.000 0.915 29 F CB 1.134 40.172 39.000 0.063 0.000 1.161 29 F HN -0.021 nan 8.300 nan 0.000 0.445 30 D N 5.583 125.991 120.400 0.013 0.000 2.336 30 D HA 0.178 4.818 4.640 0.000 0.000 0.249 30 D C 0.244 176.583 176.300 0.065 0.000 1.213 30 D CA -0.451 53.516 54.000 -0.055 0.000 0.870 30 D CB 0.965 41.759 40.800 -0.009 0.000 1.076 30 D HN 0.775 nan 8.370 nan 0.000 0.483 31 L N 2.171 123.388 121.223 -0.009 0.000 2.998 31 L HA 0.541 4.881 4.340 0.000 0.000 0.234 31 L C 0.914 177.820 176.870 0.060 0.000 1.350 31 L CA -0.489 54.423 54.840 0.119 0.000 1.202 31 L CB 0.039 42.181 42.059 0.139 0.000 1.583 31 L HN 0.192 nan 8.230 nan 0.000 0.456 32 R N -0.244 120.295 120.500 0.065 0.000 2.521 32 R HA 0.164 4.504 4.340 0.000 0.000 0.289 32 R C -0.109 176.272 176.300 0.136 0.000 0.936 32 R CA -0.164 55.984 56.100 0.080 0.000 1.089 32 R CB 0.422 30.748 30.300 0.044 0.000 1.348 32 R HN 0.535 nan 8.270 nan 0.000 0.536 33 D N 0.075 120.533 120.400 0.096 0.000 2.249 33 D HA -0.005 4.635 4.640 0.000 0.000 0.246 33 D C -0.372 175.966 176.300 0.063 0.000 1.114 33 D CA -0.528 53.482 54.000 0.017 0.000 0.854 33 D CB 0.655 41.434 40.800 -0.036 0.000 1.132 33 D HN 0.315 nan 8.370 nan 0.000 0.461 34 Y N 1.694 122.018 120.300 0.040 0.000 2.811 34 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 34 Y C 0.892 176.812 175.900 0.035 0.000 1.081 34 Y CA -0.592 57.530 58.100 0.036 0.000 1.408 34 Y CB 0.211 38.684 38.460 0.023 0.000 1.235 34 Y HN 0.267 nan 8.280 nan 0.000 0.529 35 R N -0.017 120.418 120.500 -0.108 0.000 2.576 35 R HA 0.053 4.393 4.340 0.000 0.000 0.237 35 R C 0.012 176.297 176.300 -0.025 0.000 0.917 35 R CA 0.105 56.158 56.100 -0.079 0.000 1.002 35 R CB 0.113 30.304 30.300 -0.183 0.000 1.428 35 R HN 0.292 nan 8.270 nan 0.000 0.603 36 N N 3.062 121.756 118.700 -0.010 0.000 2.892 36 N HA -0.046 4.694 4.740 0.000 0.000 0.300 36 N C 1.225 176.746 175.510 0.018 0.000 1.211 36 N CA 0.163 53.218 53.050 0.009 0.000 1.158 36 N CB 0.334 38.840 38.487 0.031 0.000 1.455 36 N HN 0.046 nan 8.380 nan 0.000 0.524 37 V N -1.127 118.792 119.914 0.010 0.000 2.392 37 V HA -0.248 3.872 4.120 0.000 0.000 0.249 37 V C 1.819 177.900 176.094 -0.022 0.000 1.059 37 V CA 1.436 63.741 62.300 0.009 0.000 1.051 37 V CB -0.643 31.186 31.823 0.009 0.000 0.658 37 V HN 0.407 nan 8.190 nan 0.000 0.455 38 E N 0.456 120.633 120.200 -0.038 0.000 2.153 38 E HA -0.118 4.232 4.350 0.000 0.000 0.194 38 E C 2.320 178.843 176.600 -0.128 0.000 0.988 38 E CA 1.607 57.964 56.400 -0.072 0.000 0.811 38 E CB -0.210 29.454 29.700 -0.060 0.000 0.746 38 E HN 0.651 nan 8.360 nan 0.000 0.466 39 V N 1.566 121.412 119.914 -0.114 0.000 2.244 39 V HA -0.264 3.856 4.120 0.000 0.000 0.244 39 V C 2.405 178.335 176.094 -0.273 0.000 1.042 39 V CA 1.487 63.663 62.300 -0.205 0.000 1.006 39 V CB -0.555 31.219 31.823 -0.082 0.000 0.641 39 V HN 0.229 nan 8.190 nan 0.000 0.446 40 L N -0.149 121.052 121.223 -0.036 0.000 1.994 40 L HA -0.206 4.134 4.340 0.000 0.000 0.208 40 L C 2.619 179.487 176.870 -0.004 0.000 1.071 40 L CA 1.887 56.815 54.840 0.147 0.000 0.745 40 L CB -0.695 41.473 42.059 0.182 0.000 0.892 40 L HN 0.281 nan 8.230 nan 0.000 0.431 41 K N 0.812 121.179 120.400 -0.055 0.000 2.242 41 K HA -0.257 4.063 4.320 0.000 0.000 0.206 41 K C 1.959 178.477 176.600 -0.137 0.000 1.045 41 K CA 1.469 57.717 56.287 -0.065 0.000 0.930 41 K CB -0.299 32.164 32.500 -0.062 0.000 0.726 41 K HN 0.064 nan 8.250 nan 0.000 0.462 42 R N -0.897 119.409 120.500 -0.323 0.000 2.328 42 R HA 0.049 4.389 4.340 0.000 0.000 0.206 42 R C 0.116 176.149 176.300 -0.446 0.000 0.990 42 R CA 0.267 56.123 56.100 -0.405 0.000 1.085 42 R CB -0.101 29.884 30.300 -0.525 0.000 0.998 42 R HN 0.202 nan 8.270 nan 0.000 0.484 43 F N -0.409 119.503 119.950 -0.064 0.000 2.708 43 F HA 0.229 4.756 4.527 0.000 0.000 0.300 43 F C -0.215 175.564 175.800 -0.035 0.000 1.118 43 F CA -0.493 57.479 58.000 -0.047 0.000 1.307 43 F CB 0.967 39.943 39.000 -0.041 0.000 0.986 43 F HN -0.048 nan 8.300 nan 0.000 0.522 44 L N 0.050 121.330 121.223 0.095 0.000 2.980 44 L HA 0.199 4.539 4.340 0.000 0.000 0.314 44 L C 0.733 177.618 176.870 0.025 0.000 1.303 44 L CA -0.333 54.541 54.840 0.056 0.000 0.785 44 L CB -0.074 42.008 42.059 0.039 0.000 1.190 44 L HN 0.207 nan 8.230 nan 0.000 0.567 45 S N -0.690 115.024 115.700 0.024 0.000 2.665 45 S HA -0.294 4.176 4.470 0.000 0.000 0.631 45 S C 0.780 175.383 174.600 0.005 0.000 3.286 45 S CA 1.219 59.427 58.200 0.013 0.000 3.611 45 S CB -0.280 62.931 63.200 0.018 0.000 0.330 45 S HN 0.457 nan 8.310 nan 0.000 1.726 46 E N 0.869 121.073 120.200 0.006 0.000 2.603 46 E HA 0.232 4.582 4.350 0.000 0.000 0.211 46 E C 1.092 177.697 176.600 0.010 0.000 0.995 46 E CA 0.719 57.122 56.400 0.004 0.000 0.990 46 E CB 0.546 30.247 29.700 0.002 0.000 1.036 46 E HN 0.772 nan 8.360 nan 0.000 0.475 47 T N -2.729 111.833 114.554 0.014 0.000 2.959 47 T HA 0.300 4.650 4.350 0.000 0.000 0.254 47 T C 1.431 176.145 174.700 0.024 0.000 1.003 47 T CA 0.341 62.453 62.100 0.019 0.000 0.950 47 T CB 1.140 70.020 68.868 0.019 0.000 1.090 47 T HN 0.184 nan 8.240 nan 0.000 0.503 48 G N 2.081 110.892 108.800 0.019 0.000 2.176 48 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 48 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 48 G C -0.058 174.847 174.900 0.009 0.000 0.986 48 G CA -0.411 44.700 45.100 0.017 0.000 0.643 48 G HN 0.528 nan 8.290 nan 0.000 0.522 49 K N 0.424 120.832 120.400 0.014 0.000 2.202 49 K HA 0.486 4.806 4.320 0.000 0.000 0.264 49 K C 0.682 177.289 176.600 0.012 0.000 1.010 49 K CA -0.806 55.487 56.287 0.010 0.000 0.940 49 K CB 1.085 33.594 32.500 0.015 0.000 0.983 49 K HN 0.038 nan 8.250 nan 0.000 0.475 50 I N 3.139 123.709 120.570 -0.000 0.000 2.618 50 I HA -0.033 4.137 4.170 0.000 0.000 0.284 50 I C 0.562 176.690 176.117 0.018 0.000 1.146 50 I CA 0.157 61.460 61.300 0.005 0.000 1.425 50 I CB -0.239 37.747 38.000 -0.023 0.000 1.383 50 I HN 0.411 nan 8.210 nan 0.000 0.562 51 L N 8.830 130.080 121.223 0.045 0.000 2.349 51 L HA 0.276 4.616 4.340 0.000 0.000 0.275 51 L C -1.652 175.235 176.870 0.028 0.000 1.115 51 L CA -1.530 53.342 54.840 0.053 0.000 0.820 51 L CB 0.710 42.834 42.059 0.107 0.000 1.135 51 L HN 0.411 nan 8.230 nan 0.000 0.445 52 P HA 0.062 nan 4.420 nan 0.000 0.280 52 P C 0.048 177.357 177.300 0.016 0.000 1.278 52 P CA -0.154 62.953 63.100 0.013 0.000 0.787 52 P CB 0.685 32.394 31.700 0.014 0.000 1.163 53 R N -0.652 119.854 120.500 0.010 0.000 2.127 53 R HA 0.072 4.412 4.340 0.000 0.000 0.217 53 R C 2.496 178.810 176.300 0.024 0.000 1.074 53 R CA 0.764 56.873 56.100 0.016 0.000 0.991 53 R CB -0.338 29.967 30.300 0.008 0.000 0.895 53 R HN 0.380 nan 8.270 nan 0.000 0.450 54 R N 0.117 120.628 120.500 0.019 0.000 2.244 54 R HA -0.177 4.163 4.340 0.000 0.000 0.252 54 R C 1.494 177.810 176.300 0.027 0.000 1.177 54 R CA 1.265 57.377 56.100 0.020 0.000 1.004 54 R CB -0.043 30.266 30.300 0.016 0.000 0.873 54 R HN 0.124 nan 8.270 nan 0.000 0.469 55 R N -1.475 119.047 120.500 0.037 0.000 2.207 55 R HA 0.043 4.383 4.340 0.000 0.000 0.184 55 R C 2.425 178.770 176.300 0.074 0.000 1.280 55 R CA 1.495 57.624 56.100 0.049 0.000 1.166 55 R CB -1.223 29.107 30.300 0.050 0.000 1.116 55 R HN 0.271 nan 8.270 nan 0.000 0.494 56 T N -0.814 113.798 114.554 0.098 0.000 2.788 56 T HA -0.039 4.311 4.350 0.000 0.000 0.268 56 T C 1.174 175.940 174.700 0.111 0.000 1.044 56 T CA 1.230 63.420 62.100 0.151 0.000 1.139 56 T CB -0.604 68.335 68.868 0.118 0.000 0.867 56 T HN 0.543 nan 8.240 nan 0.000 0.454 57 G N 1.809 110.648 108.800 0.065 0.000 2.342 57 G HA2 -0.007 3.953 3.960 0.000 0.000 0.267 57 G HA3 -0.007 3.953 3.960 0.000 0.000 0.267 57 G C -0.491 174.443 174.900 0.056 0.000 0.922 57 G CA 0.140 45.271 45.100 0.051 0.000 1.342 57 G HN 0.598 nan 8.290 nan 0.000 0.430 58 L N 0.354 121.597 121.223 0.033 0.000 2.267 58 L HA 0.850 5.190 4.340 0.000 0.000 0.264 58 L C 1.197 178.071 176.870 0.008 0.000 1.021 58 L CA -0.351 54.505 54.840 0.025 0.000 0.861 58 L CB 1.004 43.064 42.059 0.002 0.000 1.443 58 L HN 0.483 nan 8.230 nan 0.000 0.475 59 S N -0.512 115.187 115.700 -0.002 0.000 2.587 59 S HA 0.316 4.786 4.470 0.000 0.000 0.260 59 S C 1.303 175.894 174.600 -0.014 0.000 1.353 59 S CA 0.266 58.461 58.200 -0.008 0.000 0.995 59 S CB 0.754 63.945 63.200 -0.014 0.000 0.912 59 S HN 0.676 nan 8.310 nan 0.000 0.568 60 A N 2.778 125.591 122.820 -0.013 0.000 1.865 60 A HA -0.117 4.203 4.320 0.000 0.000 0.217 60 A C 2.141 179.712 177.584 -0.022 0.000 1.191 60 A CA 1.977 54.005 52.037 -0.016 0.000 0.623 60 A CB -0.890 18.102 19.000 -0.012 0.000 0.826 60 A HN 0.926 nan 8.150 nan 0.000 0.444 61 K N -0.106 120.281 120.400 -0.022 0.000 2.097 61 K HA -0.206 4.114 4.320 0.000 0.000 0.206 61 K C 1.865 178.444 176.600 -0.034 0.000 1.049 61 K CA 1.729 58.000 56.287 -0.026 0.000 0.933 61 K CB -0.202 32.284 32.500 -0.024 0.000 0.717 61 K HN 0.665 nan 8.250 nan 0.000 0.442 62 E N 0.387 120.566 120.200 -0.036 0.000 2.017 62 E HA -0.261 4.089 4.350 0.000 0.000 0.193 62 E C 2.180 178.744 176.600 -0.061 0.000 0.997 62 E CA 1.371 57.742 56.400 -0.048 0.000 0.804 62 E CB -0.139 29.537 29.700 -0.040 0.000 0.757 62 E HN 0.245 nan 8.360 nan 0.000 0.448 63 Q N 1.317 121.083 119.800 -0.058 0.000 2.133 63 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 63 Q C 1.949 177.907 176.000 -0.070 0.000 0.991 63 Q CA 1.650 57.408 55.803 -0.074 0.000 0.867 63 Q CB -0.021 28.686 28.738 -0.052 0.000 0.911 63 Q HN 0.133 nan 8.270 nan 0.000 0.417 64 R N -0.330 120.140 120.500 -0.050 0.000 2.127 64 R HA -0.186 4.154 4.340 0.000 0.000 0.228 64 R C 2.291 178.562 176.300 -0.047 0.000 1.125 64 R CA 1.998 58.072 56.100 -0.043 0.000 0.904 64 R CB -1.101 29.180 30.300 -0.032 0.000 0.831 64 R HN 0.487 nan 8.270 nan 0.000 0.431 65 I N 0.306 120.850 120.570 -0.043 0.000 2.530 65 I HA -0.188 3.982 4.170 0.000 0.000 0.257 65 I C 2.216 178.306 176.117 -0.044 0.000 1.179 65 I CA 1.079 62.358 61.300 -0.036 0.000 1.440 65 I CB -0.632 37.351 38.000 -0.029 0.000 1.087 65 I HN 0.078 nan 8.210 nan 0.000 0.440 66 L N 1.827 123.004 121.223 -0.078 0.000 1.988 66 L HA 0.011 4.351 4.340 0.000 0.000 0.207 66 L C 2.650 179.459 176.870 -0.103 0.000 1.071 66 L CA 2.144 56.910 54.840 -0.123 0.000 0.744 66 L CB -1.365 40.541 42.059 -0.254 0.000 0.893 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 A N -0.584 122.177 122.820 -0.099 0.000 1.892 67 A HA -0.285 4.035 4.320 0.000 0.000 0.218 67 A C 2.269 179.819 177.584 -0.056 0.000 1.188 67 A CA 2.267 54.258 52.037 -0.076 0.000 0.631 67 A CB -0.651 18.311 19.000 -0.063 0.000 0.822 67 A HN 0.451 nan 8.150 nan 0.000 0.447 68 K N -0.177 120.196 120.400 -0.046 0.000 2.009 68 K HA -0.117 4.203 4.320 0.000 0.000 0.210 68 K C 2.282 178.862 176.600 -0.033 0.000 1.049 68 K CA 2.105 58.369 56.287 -0.038 0.000 0.929 68 K CB -1.154 31.326 32.500 -0.033 0.000 0.714 68 K HN 0.746 nan 8.250 nan 0.000 0.440 69 T N -0.286 114.263 114.554 -0.008 0.000 2.746 69 T HA -0.096 4.254 4.350 0.000 0.000 0.267 69 T C 1.925 176.647 174.700 0.037 0.000 1.039 69 T CA 1.336 63.459 62.100 0.038 0.000 1.142 69 T CB -0.505 68.419 68.868 0.092 0.000 0.866 69 T HN 0.080 nan 8.240 nan 0.000 0.444 70 I N 1.309 121.882 120.570 0.006 0.000 2.264 70 I HA -0.186 3.984 4.170 0.000 0.000 0.248 70 I C 2.759 178.841 176.117 -0.058 0.000 1.111 70 I CA 1.528 62.824 61.300 -0.008 0.000 1.382 70 I CB -0.519 37.462 38.000 -0.031 0.000 1.060 70 I HN 0.306 nan 8.210 nan 0.000 0.418 71 K N 0.814 121.171 120.400 -0.073 0.000 2.026 71 K HA -0.146 4.174 4.320 0.000 0.000 0.208 71 K C 2.279 178.834 176.600 -0.075 0.000 1.048 71 K CA 1.286 57.512 56.287 -0.102 0.000 0.929 71 K CB -0.164 32.294 32.500 -0.071 0.000 0.713 71 K HN 0.264 nan 8.250 nan 0.000 0.439 72 R N 0.499 120.960 120.500 -0.064 0.000 2.112 72 R HA -0.205 4.135 4.340 0.000 0.000 0.242 72 R C 2.453 178.747 176.300 -0.011 0.000 1.137 72 R CA 1.592 57.641 56.100 -0.086 0.000 0.944 72 R CB -0.695 29.467 30.300 -0.229 0.000 0.857 72 R HN 0.230 nan 8.270 nan 0.000 0.435 73 A N 1.333 124.176 122.820 0.038 0.000 1.903 73 A HA -0.256 4.064 4.320 0.000 0.000 0.219 73 A C 2.194 179.798 177.584 0.033 0.000 1.191 73 A CA 1.865 53.950 52.037 0.080 0.000 0.638 73 A CB -0.524 18.523 19.000 0.079 0.000 0.823 73 A HN 0.270 nan 8.150 nan 0.000 0.451 74 R N -0.672 119.789 120.500 -0.065 0.000 2.092 74 R HA 0.005 4.345 4.340 0.000 0.000 0.231 74 R C 2.033 178.434 176.300 0.167 0.000 1.119 74 R CA 1.405 57.417 56.100 -0.147 0.000 0.970 74 R CB -0.390 29.463 30.300 -0.745 0.000 0.864 74 R HN 0.631 nan 8.270 nan 0.000 0.440 75 I N 0.586 121.248 120.570 0.154 0.000 2.179 75 I HA -0.273 3.897 4.170 0.000 0.000 0.242 75 I C 1.663 177.874 176.117 0.155 0.000 1.088 75 I CA 1.092 62.521 61.300 0.215 0.000 1.357 75 I CB -0.295 37.772 38.000 0.112 0.000 1.051 75 I HN 0.187 nan 8.210 nan 0.000 0.409 76 L N 0.875 122.166 121.223 0.112 0.000 2.633 76 L HA -0.037 4.303 4.340 0.000 0.000 0.235 76 L C 1.666 178.598 176.870 0.103 0.000 1.163 76 L CA 1.344 56.246 54.840 0.103 0.000 0.859 76 L CB -1.663 40.469 42.059 0.122 0.000 0.973 76 L HN 0.619 nan 8.230 nan 0.000 0.451 77 G N -0.005 108.872 108.800 0.127 0.000 2.159 77 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 77 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 77 G C 0.830 175.785 174.900 0.091 0.000 0.977 77 G CA 0.322 45.493 45.100 0.118 0.000 0.652 77 G HN 0.410 nan 8.290 nan 0.000 0.531 78 L N -0.665 120.608 121.223 0.083 0.000 2.627 78 L HA 0.611 4.951 4.340 0.000 0.000 0.232 78 L C 0.777 177.676 176.870 0.048 0.000 1.150 78 L CA 0.270 55.148 54.840 0.063 0.000 0.917 78 L CB 0.126 42.227 42.059 0.070 0.000 1.104 78 L HN 0.274 nan 8.230 nan 0.000 0.445 79 L N -0.763 120.490 121.223 0.050 0.000 2.643 79 L HA 0.402 4.742 4.340 0.000 0.000 0.256 79 L C -2.608 174.279 176.870 0.029 0.000 0.931 79 L CA -1.338 53.514 54.840 0.020 0.000 0.895 79 L CB 2.885 44.933 42.059 -0.018 0.000 1.430 79 L HN -0.211 nan 8.230 nan 0.000 0.419 80 P HA 0.228 nan 4.420 nan 0.000 0.271 80 P C -0.203 177.112 177.300 0.025 0.000 1.218 80 P CA -0.040 63.100 63.100 0.066 0.000 0.780 80 P CB 0.478 32.205 31.700 0.045 0.000 0.901 81 F N -0.100 119.860 119.950 0.018 0.000 2.619 81 F HA 0.152 4.679 4.527 -0.000 0.000 0.293 81 F C 0.786 176.594 175.800 0.014 0.000 1.119 81 F CA 1.042 59.052 58.000 0.016 0.000 1.445 81 F CB 0.642 39.650 39.000 0.012 0.000 1.119 81 F HN 0.209 nan 8.300 nan 0.000 0.573 82 T N -0.363 114.297 114.554 0.176 0.000 3.033 82 T HA 0.251 4.601 4.350 0.000 0.000 0.362 82 T C -1.548 173.198 174.700 0.076 0.000 1.723 82 T CA -0.991 61.172 62.100 0.106 0.000 1.110 82 T CB 1.743 70.676 68.868 0.108 0.000 1.515 82 T HN 0.165 nan 8.240 nan 0.000 0.484 83 E N 1.350 121.580 120.200 0.050 0.000 2.408 83 E HA 0.726 5.076 4.350 0.000 0.000 0.275 83 E C -1.377 175.240 176.600 0.028 0.000 0.935 83 E CA -1.306 55.115 56.400 0.037 0.000 0.775 83 E CB 1.581 31.299 29.700 0.029 0.000 1.277 83 E HN 0.020 nan 8.360 nan 0.000 0.455 84 K N 1.360 121.773 120.400 0.022 0.000 2.172 84 K HA 0.321 4.641 4.320 0.000 0.000 0.276 84 K C -0.289 176.319 176.600 0.013 0.000 1.013 84 K CA -0.987 55.310 56.287 0.017 0.000 0.913 84 K CB 1.176 33.685 32.500 0.015 0.000 1.055 84 K HN 0.522 nan 8.250 nan 0.000 0.461 85 L N 2.753 123.983 121.223 0.012 0.000 2.483 85 L HA 0.056 4.396 4.340 0.000 0.000 0.276 85 L C -0.678 176.196 176.870 0.007 0.000 1.213 85 L CA 0.292 55.137 54.840 0.009 0.000 0.843 85 L CB 0.663 42.727 42.059 0.009 0.000 1.107 85 L HN 0.302 nan 8.230 nan 0.000 0.487 86 V N 6.224 126.141 119.914 0.005 0.000 2.284 86 V HA 0.527 4.647 4.120 0.000 0.000 0.274 86 V C -0.109 175.987 176.094 0.003 0.000 1.023 86 V CA -0.637 61.665 62.300 0.004 0.000 0.808 86 V CB 0.252 32.076 31.823 0.003 0.000 1.035 86 V HN 0.918 nan 8.190 nan 0.000 0.445 87 R N 3.235 123.736 120.500 0.003 0.000 1.181 87 R HA -0.109 4.231 4.340 0.000 0.000 0.422 87 R C -1.558 174.743 176.300 0.002 0.000 1.335 87 R CA 0.276 56.377 56.100 0.002 0.000 1.047 87 R CB -0.207 30.093 30.300 0.001 0.000 3.189 87 R HN 0.714 nan 8.270 nan 0.000 0.504 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543